EPN_CONF52_octanol

Title:	EPN_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384343
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF52_octanol
S	1.312906	1.258992	-2.017380
P	1.451616	0.256726	-0.379249
O	0.315310	-0.907346	-0.180518
O	1.326552	1.105442	0.974091
O	-5.754238	0.361847	-0.696201
O	-5.563780	0.321922	1.427311
N	-5.103294	0.229151	0.313376
C	2.924835	-0.733786	-0.128235
C	-1.013341	-0.607582	-0.068130
C	2.972454	-1.684104	0.892461
C	4.048749	-0.497727	-0.912930
C	1.065093	2.522183	1.023461
C	4.140791	-2.393669	1.115684
C	5.216993	-1.208410	-0.679206
C	-1.781191	-0.427156	-1.210848
C	-1.576915	-0.519561	1.197430
C	5.263311	-2.155605	0.332780
C	-3.686804	-0.060762	0.181018
C	-3.130205	-0.151482	-1.086687
C	-2.925347	-0.246994	1.325943
C	-0.409025	2.836080	0.991563
H	2.108982	-1.878770	1.515108
H	4.013486	0.236367	-1.707747
H	1.514780	2.857240	1.957470
H	1.587428	3.020027	0.204571
H	4.174776	-3.134644	1.903413
H	6.090003	-1.020279	-1.289788
H	-1.333555	-0.513396	-2.191011
H	-0.967138	-0.669465	2.078064
H	6.175412	-2.709201	0.514551
H	-3.729094	-0.017377	-1.975666
H	-3.363790	-0.179326	2.310931
H	-0.539550	3.916423	1.072279
H	-0.871973	2.515766	0.057572
H	-0.939884	2.374199	1.823832

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.925422
P2	O3	1.638825
P2	C8	1.792902
P2	O4	1.602339
O3	C9	1.366676
O4	C12	1.441511
O5	N7	1.208545
O6	N7	1.208927
N7	C18	1.451899
C8	C11	1.390918
C8	C10	1.395418
C9	C16	1.388166
C9	C15	1.388507
C10	C13	1.385035
C10	H22	1.082205
C11	H23	1.082530
C11	C14	1.387260
C12	H25	1.091450
C12	H24	1.089428
C12	C21	1.507505
C13	H26	1.081996
C13	C17	1.389124
C14	H27	1.081827
C14	C17	1.386881
C15	H28	1.080988
C15	C19	1.382480
C16	C20	1.381694
C16	H29	1.081580
C17	H30	1.082330
C18	C19	1.387483
C18	C20	1.387571
C19	H31	1.080248
C20	H32	1.080284
C21	H35	1.089870
C21	H33	1.091189
C21	H34	1.090532

Solvation input


CPCM Dielectric	-0.02333094Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21815923	Eh
Nuclear Repulsion	1962.99415160	Eh
Electronic Energy	-3600.21231083	Eh
One Electron Energy	-6147.54069507	Eh
Two Electron Energy	2547.32838424	Eh
Potential Energy	-3269.31973213	Eh
Kinetic Energy	1632.10157290	Eh
Virial Ratio	2.00313497
Dispersion correction	-0.018136481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24058	-8.55895	2.68163
y	4.00382	-4.50024	-0.49642
z	6.51964	-5.24219	1.27745
μ [Debye]			7.65476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21815923	Eh
Final Single Point Energy	-1637.23629571
CPCM Dielectric	-0.02333094	Eh
Nuclear Repulsion	1962.9941516	Eh
Dispersion correction	-0.018136481	Eh

Report data

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